3-[(3,5-dihydroxybenzoyl)amino]-2-hydroxypropanoic acid

C10H11NO6 — CID 107702673

IUPAC3-[(3,5-dihydroxybenzoyl)amino]-2-hydroxypropanoic acid
SMILESO=C(NCC(O)C(=O)O)c1cc(O)cc(O)c1
InChIInChI=1S/C10H11NO6/c12-6-1-5(2-7(13)3-6)9(15)11-4-8(14)10(16)17/h1-3,8,12-14H,4H2,(H,11,15)(H,16,17)
InChIKeyBYXYRAJXRZAPDV-UHFFFAOYSA-N
MW241.20 g/mol
LogP-0.73
Rot. Bonds4

About 3-[(3,5-dihydroxybenzoyl)amino]-2-hydroxypropanoic acid

3-[(3,5-dihydroxybenzoyl)amino]-2-hydroxypropanoic acid (PubChem CID 107702673) has the molecular formula C10H11NO6 and a molecular weight of 241.20 g/mol. Its IUPAC name is 3-[(3,5-dihydroxybenzoyl)amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[(3,5-dihydroxybenzoyl)amino]-2-hydroxypropanoic acid
PubChem CID107702673
Molecular FormulaC10H11NO6
Molecular Weight241.20 g/mol
Exact Mass241.06
IUPAC Name3-[(3,5-dihydroxybenzoyl)amino]-2-hydroxypropanoic acid
SMILESO=C(NCC(O)C(=O)O)c1cc(O)cc(O)c1
InChIInChI=1S/C10H11NO6/c12-6-1-5(2-7(13)3-6)9(15)11-4-8(14)10(16)17/h1-3,8,12-14H,4H2,(H,11,15)(H,16,17)
InChIKeyBYXYRAJXRZAPDV-UHFFFAOYSA-N
XLogP-0.73
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.20
LogP ≤ 5-0.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-hydroxy-3-[(5-hydroxypyridine-3-carbonyl)amino]propanoic acid
CID 107833018
3-[(3,5-dimethylbenzoyl)amino]-2-hydroxypropanoic acid
CID 66165173
(2S)-2-hydroxy-3-[(2-hydroxy-6-oxo-1H-pyridine-4-carbonyl)amino]propanoic acid
CID 107833494
3-[(3,5-dimethoxybenzoyl)amino]-2-hydroxypropanoic acid
CID 66167276
3-[(3-bromo-5-methylbenzoyl)amino]-2-hydroxypropanoic acid
CID 104850828
2-hydroxy-3-[(4-iodobenzoyl)amino]propanoic acid
CID 66167865
3-[(2,5-dihydroxybenzoyl)amino]-2-hydroxypropanoic acid
CID 107721718
3-[(4-bromo-3,5-dimethoxybenzoyl)amino]-2-hydroxypropanoic acid
CID 66167441
(2S)-3-[(5-bromothiophene-3-carbonyl)amino]-2-hydroxypropanoic acid
CID 107833350
(2S)-3-[(3-chloro-5-nitrobenzoyl)amino]-2-hydroxypropanoic acid
CID 114006492
(2S)-3-[(4-amino-3-methylbenzoyl)amino]-2-hydroxypropanoic acid
CID 114006812
(2S)-3-[[4-(aminomethyl)benzoyl]amino]-2-hydroxypropanoic acid
CID 114006820

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dihydroxybenzoyl)amino]-2-hydroxypropanoic acid?
The IUPAC name of 3-[(3,5-dihydroxybenzoyl)amino]-2-hydroxypropanoic acid (CID 107702673) is 3-[(3,5-dihydroxybenzoyl)amino]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[(3,5-dihydroxybenzoyl)amino]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[(3,5-dihydroxybenzoyl)amino]-2-hydroxypropanoic acid is O=C(NCC(O)C(=O)O)c1cc(O)cc(O)c1.
What is the InChIKey of 3-[(3,5-dihydroxybenzoyl)amino]-2-hydroxypropanoic acid?
The InChIKey is BYXYRAJXRZAPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO6/c12-6-1-5(2-7(13)3-6)9(15)11-4-8(14)10(16)17/h1-3,8,12-14H,4H2,(H,11,15)(H,16,17).
What are the key properties of 3-[(3,5-dihydroxybenzoyl)amino]-2-hydroxypropanoic acid?
3-[(3,5-dihydroxybenzoyl)amino]-2-hydroxypropanoic acid has a molecular weight of 241.20 g/mol, XLogP of -0.73, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dihydroxybenzoyl)amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 107702673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).